Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SS3BWB6N42
EPA CompTox DTXSID60207376

Structure

InChI Key XKRHVCGADOFZMR-UHFFFAOYSA-N
Smiles CCOP(OCC)n1cncn1
InChI
InChI=1S/C6H12N3O2P/c1-3-10-12(11-4-2)9-6-7-5-8-9/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N3O2P1
Molecular Weight 189.07
AlogP 1.43
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 49.17
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 58673-12-4
NORMAN SUSDAT
FDA SRS SS3BWB6N42
PubChem 93876
ChemSpider 84728.0